General Information of the Compound
| Compound ID |
CP0524701
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H121N23O22
|
||||||||||||||||||
| Molecular Weight |
1732.965
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H121N23O22/c1-13-40(8)63(76(121)97-52(24-38(4)5)74(119)100-64(44(12)102)77(122)94-51(65(81)110)23-37(2)3)99-61(107)34-85-67(112)42(10)90-68(113)43(11)91-72(117)54(28-47-31-83-36-88-47)95-73(118)55(29-58(80)104)92-60(106)33-84-66(111)41(9)89-59(105)32-86-70(115)53(27-46-30-82-35-87-46)96-75(120)57-15-14-22-101(57)78(123)56(25-39(6)7)98-71(116)50(20-21-62(108)109)93-69(114)49(79)26-45-16-18-48(103)19-17-45/h16-19,30-31,35-44,49-57,63-64,102-103H,13-15,20-29,32-34,79H2,1-12H3,(H2,80,104)(H2,81,110)(H,82,87)(H,83,88)(H,84,111)(H,85,112)(H,86,115)(H,89,105)(H,90,113)(H,91,117)(H,92,106)(H,93,114)(H,94,122)(H,95,118)(H,96,120)(H,97,121)(H,98,116)(H,99,107)(H,100,119)(H,108,109)/t40-,41-,42-,43-,44+,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QHMPJWSCJSFIGA-AWOHZGQWSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1